Structure and dynamic properties of twist boundaries in NaCl through a molecular dynamics study

1989 ◽  
Vol 60 (6) ◽  
pp. 525-544 ◽  
Author(s):  
Long-Qing Chen ◽  
G. Kalonji
Keyword(s):  
Molecular Dynamics ◽  
Dynamic Properties ◽  
Twist Boundaries

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sachini P. Kadaoluwa Pathirannahalage ◽  
Nastaran Meftahi ◽  
Aaron Elbourne ◽  
Alessia C. G. Weiss ◽  
Chris F. McConville ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Systematic Comparison ◽  
Water Models ◽  
Dynamics Simulations

Ab initio molecular dynamics study on local structure and dynamic properties of liquid Ni62Nb38 alloy

2021 ◽  
Vol 27 ◽  
pp. 102207
Author(s):  
Feiyun Chen ◽  
Chengcheng Cao ◽  
Qiu Zhong ◽  
Jianjun Liu ◽  
Liping Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Local Structure ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics

Effect of water nanoconfinement on the dynamic properties of paramagnetic colloidal complexes

2021 ◽  
Author(s):  
Luca Bergamasco ◽  
Matteo Morciano ◽  
Matteo Fasano
Keyword(s):  
Molecular Dynamics ◽  
Dynamic Properties ◽  
Mechanistic Modeling ◽  
Paramagnetic Complex ◽  
Local Enhancement ◽  
Relaxation Properties ◽  
Effect Of Water ◽  
Tumbling Motion

We analyze the tumbling motion of a solvated paramagnetic complex close to confining particles. Molecular dynamics data is interpreted via mechanistic modeling, towards design of improved nanovectors for local enhancement of relaxation properties.

Static and dynamic properties of liquid Zn, Cd and Hg divalent metals: An orbital free ab initio molecular dynamics study

2014 ◽  
Vol 406 ◽  
pp. 45-53 ◽  
Author(s):  
Mohammad Riazuddin Molla ◽  
A.Z. Ziauddin Ahmed ◽  
Horipada Sarker ◽  
G.M. Bhuiyan ◽  
M.R. Amin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Divalent Metals ◽  
Orbital Free

Simulation study on the structural and dynamic properties of ethanol confined in nanochannels

2020 ◽  
Vol 44 (29) ◽  
pp. 12595-12602
Author(s):  
Xiuting Chen ◽  
Jianzhuo Zhu ◽  
Chao Xu ◽  
Qiuming Peng ◽  
Xingyuan Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Dynamic Properties ◽  
Dynamics Simulations

The structural and dynamic properties of ethanol molecules in nanochannels of various diameters have been studied using molecular dynamics simulations.

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